1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid

C19H25NO6 — CID 2961349

IUPAC1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid
SMILESCOc1ccccc1OCC#CCN1CCCC(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-15-8-7-12-18(14-15)11-5-6-13-20-17-10-4-3-9-16(17)19-2;3-1(4)2(5)6/h3-4,9-10,15H,7-8,11-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRHZHKALBTCTIFI-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid

1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid (PubChem CID 2961349) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid
PubChem CID2961349
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid
SMILESCOc1ccccc1OCC#CCN1CCCC(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-15-8-7-12-18(14-15)11-5-6-13-20-17-10-4-3-9-16(17)19-2;3-1(4)2(5)6/h3-4,9-10,15H,7-8,11-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRHZHKALBTCTIFI-UHFFFAOYSA-N
XLogP1.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Methoxyphenoxy)butyl]-4-methylpiperidine
CID 1825305
1-[4-(2-Methoxyphenoxy)butyl]piperidine
CID 2057682
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531
1-[4-(4-Methoxyphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24761392
1-[4-(4-Isopropylphenoxy)butyl]piperidine
CID 24792262
Benzenepropanamine, N,N-dimethyl-gamma-(2-(phenylmethoxy)phenoxy)-, ethanedioate (1:1)
CID 3061510
1-[4-(2,6-Dimethoxyphenoxy)butyl]piperidine oxalate
CID 2865673
1-[5-(4-Allyl-2-methoxyphenoxy)pentyl]-4-methylpiperidine oxalate
CID 2887791
1-[2-(4-Ethoxyphenoxy)ethyl]piperidine oxalate
CID 2922768
1-{3-[4-(Benzyloxy)phenoxy]propyl}-4-methylpiperidine oxalate
CID 2923438
[2-(2-Isopropoxyphenoxy)ethyl]dimethylamine oxalate
CID 2934627
3-Methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine oxalate
CID 2934703

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid (CID 2961349) is 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid is COc1ccccc1OCC#CCN1CCCC(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid?
The InChIKey is RHZHKALBTCTIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C2H2O4/c1-15-8-7-12-18(14-15)11-5-6-13-20-17-10-4-3-9-16(17)19-2;3-1(4)2(5)6/h3-4,9-10,15H,7-8,11-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid?
1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid has a molecular weight of 363.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 2961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).